REMARK Name = BDB020430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.735 1.122 1.282 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.091 0.822 1.149 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -3.094 0.356 0.198 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -4.333 0.389 1.039 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -4.097 0.826 2.466 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -4.858 2.111 2.803 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -4.378 -0.291 3.476 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -5.580 -0.011 0.613 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -5.649 -0.367 -0.711 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -5.043 0.154 -1.321 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -6.552 -0.076 1.359 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 -2.645 1.079 2.363 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -1.661 1.515 3.172 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -1.696 1.804 4.144 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 -0.472 1.548 2.527 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 0.154 0.992 0.277 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -0.096 0.443 -0.536 0.00 0.00 +0.148 HD BRANCH 16 21 ATOM 18 C LIG 1 4.393 0.907 0.465 0.00 0.00 +0.073 C ATOM 19 C LIG 1 3.651 -0.166 1.280 0.00 0.00 +0.024 C ATOM 20 C LIG 1 2.155 -0.249 0.966 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.587 1.103 0.527 0.00 0.00 +0.072 C ATOM 22 C LIG 1 2.280 1.596 -0.758 0.00 0.00 +0.024 C ATOM 23 C LIG 1 3.729 1.124 -0.894 0.00 0.00 +0.024 C BRANCH 18 25 ATOM 24 C LIG 1 6.707 0.731 1.317 0.00 0.00 +0.244 C ATOM 25 N LIG 1 5.795 0.554 0.295 0.00 0.00 -0.308 N ATOM 26 H LIG 1 6.024 -0.108 -0.434 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 6.430 1.256 2.390 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 10.689 -0.794 0.711 0.00 0.00 +0.034 A ATOM 29 C LIG 1 10.148 -0.664 1.996 0.00 0.00 +0.024 A ATOM 30 C LIG 1 8.854 -0.165 2.180 0.00 0.00 +0.015 A ATOM 31 C LIG 1 8.079 0.206 1.077 0.00 0.00 +0.037 A ATOM 32 C LIG 1 8.621 0.096 -0.208 0.00 0.00 +0.015 A ATOM 33 C LIG 1 9.917 -0.405 -0.387 0.00 0.00 +0.024 A BRANCH 28 35 ATOM 34 C LIG 1 12.722 -1.540 -0.540 0.00 0.00 +0.241 C ATOM 35 N LIG 1 12.000 -1.307 0.613 0.00 0.00 -0.282 N ATOM 36 H LIG 1 12.446 -1.529 1.492 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 12.356 -1.356 -1.694 0.00 0.00 -0.271 OA BRANCH 34 39 ATOM 38 C LIG 1 14.930 -2.379 -1.234 0.00 0.00 +0.013 C ATOM 39 C LIG 1 14.082 -2.078 -0.241 0.00 0.00 +0.060 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 24 31 ENDBRANCH 18 25 ENDBRANCH 16 21 ENDBRANCH 1 16 BRANCH 9 40 ATOM 40 C LIG 1 -6.928 -0.751 -1.318 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 -7.547 0.489 -1.949 0.00 0.00 -0.026 A ATOM 42 C LIG 1 -8.563 1.174 -1.262 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -9.136 2.329 -1.798 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.692 2.824 -3.021 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.671 2.170 -3.706 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.095 1.015 -3.171 0.00 0.00 +0.005 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 -6.708 -1.963 -2.283 0.00 0.00 +0.111 C BRANCH 47 48 ATOM 48 N LIG 1 -7.856 -2.756 -2.767 0.00 0.00 -0.306 NA ATOM 49 C LIG 1 -8.628 -3.349 -1.678 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -8.727 -2.027 -3.682 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 9 40 TORSDOF 10